Phonon spectra of <Emphasis Type="Italic">L</Emphasis>1<Subscript>2</Subscript> Ni<Subscript>3</Subscript>Al and <Emphasis Type="Italic">B</Emphasis>2 NiAl: Ab initio calculations

Phonon spectra and phonon density of states of intermetallic compounds Ni₃Al and NiAl are studied using the ab initio linear-response method. The calculated phonon dispersion curves agree well with the inelastic neutron scattering data available for the crystals under study.     

Inelastic neutron scattering in Zr<Subscript>2</Subscript>NiH<Subscript>1.9</Subscript> and Zr<Subscript>2</Subscript>NiH<Subscript>4.6</Subscript>

In this paper we report the results obtained from inelastic neutron scattering measurements on Zr₂NiH_1.9 and Zr₂NiH_4.6 using triple-axis spectrometer at Dhruva reactor, Trombay. The spectrum up to 35 meV represents largely the lattice modes of Zr and Ni atoms. The vibrational frequencies of hydrogen atoms are expected predominantly at higher energies. The phonon spectra from 35–180 meV were recorded using a Be filter as analyser. In order to analyse the observed neutron spectra, we assume a set of Ein-stein modes due to the hydrogen atoms which are delta functions in energy. These delta functions are broadened by the resolution of the instrument. The vibrational frequencies obtained from the fitting of the observed phonon spectra have been assigned to various tetrahedral sites in both the compounds.     

Crystal field of Yb<Superscript>3+</Superscript> tetragonal centers in the YbRh<Subscript>2</Subscript>Si<Subscript>2</Subscript> intermetallic compound

The spectra of electron paramagnetic resonance and inelastic neutron scattering in crystals of the heavy-fermion intermetallic compound YbRh₂Si₂ are interpreted. The phenomenological potentials of the crystal electric field of Yb³⁺ tetragonal centers and the parameter of the Hamiltonian for the spin-orbit interaction of electrons are determined from the experimental energy level schemes. A comparison of the results obtained from experimental data on electron paramagnetic resonance, inelastic neutron scattering, and Mössbauer spectroscopy shows that the most probable ground state of Yb³⁺ ions in the YbRh₂Si₂ crystal is the Kramers doublet Γ _t6 ^? .     

Correlation between the dynamics of oxygen atoms and oxidation kinetics of solid solutions based on Bi<Subscript>2</Subscript>Sr<Subscript>2</Subscript>CaCu<Subscript>2</Subscript>O<Subscript>8</Subscript>

The oxidation kinetics of Bi_1.3Pb_0.8Sr₂Ca_0.8Y_0.2Cu₂O_8+δ solid solutions at different temperatures and \(p_{O_2 } = 0.21\) atm is investigated by thermogravimetry. The results obtained are compared with the previously studied oxidation kinetics of Bi_1.3Pb_0.8Sr₂Ca_0.8Y_0.2Cu₂O_8+δ solid solutions. It is found that the substitution of yttrium for calcium leads to an appreciable retardation of the initial oxidation stage associated with the oxygen diffusion. The phonon spectra of the solid solutions are examined using inelastic neutron scattering on a DIN-2PI direct-geometry spectrometer. The high-frequency (>50 meV) phonon densities of states for yttrium-containing and yttrium-free solid solutions are analyzed. The possible model is proposed for a correlation between the differences observed in the high-frequency phonon densities of states attributed to the vibrations of oxygen atoms and the differences in the oxidation kinetics of the solid solutions under consideration.     

Inelastic neutron scattering and lattice dynamics of NaNbO<Subscript>3</Subscript> and Sr<Subscript>0.70</Subscript>Ca<Subscript>0.30</Subscript>TiO<Subscript>3</Subscript>

NaNbO₃ and (Sr,Ca)TiO₃ exhibit an unusual complex sequence of temperature- and pressure-driven structural phase transitions. We have carried out lattice dynamical studies to understand the phonon modes responsible for these phase transitions. Inelastic neutron scattering measurements using powder samples were carried out at the Dhruva reactor, which provide the phonon density of states. Lattice dynamical models have been developed for SrTiO₃ and CaTiO₃ which have been fruitfully employed to study the phonon spectra and vibrational properties of the solid solution (Sr,Ca)TiO₃.      

Dispersion relation of low-energy excitations in Zr<Subscript>50</Subscript>Be<Subscript>50</Subscript> metallic glass

A high-resolution (1.5 meV) inelastic neutron scattering experiment is carried out to investigate in detail the low momentum (0.6–1.5 Å^?1) dynamic response in Zr₅₀Be₅₀ metallic glass. The results are obtained on the hot neutron three-axis spectrometer IN1 in the Laue-Langevin Institute (Grenoble, France). A comparison with recent neutron scattering results for the momentum transfer region above 1.4 Å^?1 shows a minimum in the dispersion relation of low energy excitations near the prepeak of the static structure factor. These excitations appear to be due to the short-range order in this amorphous system.     

Optical phonons in Rb<Subscript>2</Subscript>TeBr<Subscript>6</Subscript> and Cs<Subscript>2</Subscript>TeBr<Subscript>6</Subscript> crystals

Raman scattering in Rb₂TeBr₆ and Cs₂TeBr₆ crystals is studied. The phonon spectra of the crystals are calculated using the factor group method. The number of Raman-active modes, their symmetries, and selection rules are found. Observed Raman spectrum lines are identified with atomic vibration modes of the crystal.     

Phonons in ZrB<Subscript>12</Subscript>

The first results of measuring dispersion curves of acoustic phonons in the ZrB₁₂ superconductor are reported. The measurements have been conducted by the inelastic neutron scattering method on an ATOS three-axis spectrometer (IR-8, Russian Research Centre “Kurchatov Institute,” Moscow) at room temperature with a single crystal grown using a 99.5%-enriched ¹¹B isotope. The results obtained have been analyzed in terms of the lattice dynamics model proposed earlier for rare-earth dodecaborides. In this model, the constants of the force interaction of Zr atoms with one another and with the boron framework have been determined.     

Quadrupole splitting and Eu partial lattice dynamics in europium orthophosphate EuPO <Subscript>4</Subscript>

Hyperfine interactions in europium orthophosphate EuPO₄ were investigated using ¹⁵¹Eu Mössbauer spectroscopy from 6 to 300 K. The value of the quadrupole splitting and the asymmetry parameter were refined and further substantiated by nuclear forward scattering data obtained at room temperature. The temperature dependence of the relative absorption was modeled with an Eu specific Debye temperature of 221(1) K. Eu partial lattice dynamics were probed by means of nuclear inelastic scattering and the mean force constant, the Lamb-Mössbauer factor, the internal energy, the vibrational entropy, the average phonon group velocity were calculated using the extracted density of phonon states. In general, Eu specific vibrations are characterized by rather small phonon energies and contribute strongly to the total entropy of the system. Although there is no classical Debye like behavior at low vibrational energies, the average phonon group velocity can be reasonably approximated using a linear fit.     

Low energy phonon spectrum and its parameterization in pure KTaO<Subscript>3</Subscript> below 80 K

High resolution data on low energy phonon branches (acoustic and soft optic) along the three principal symmetry axes in pure KTaO₃ were obtained by cold neutron inelastic scattering between 10 and 80 K. Additional off-principal axis measurements were performed to characterize the dispersion anisotropy (away from the and axes). The parameters of the phenomenological model proposed by Vaks [28] are refined in order to successfully describe the experimental low temperature (10 < T < 100 K) dispersion curves, over an appreciable reciprocal space volume around the zone center ( rlu). The refined model, which involves only 4 temperature-independent adjustable parameters, is intended to serve as a basis for quantitative computations of multiphonon processes. Received: 29 September 1999 and Received in final form 6 January 2000     

Dynamics of cubic-tetragonal phase transition in KNbO<Subscript>3</Subscript> perovskite

The low-energy part of the vibration spectrum of KNbO₃ was studied by cold neutron inelastic scattering in the cubic phase. In addition to acoustic phonons, we observe strong diffuse scattering, which consists of two components. The first one is quasistatic and has a temperature-independent intensity. The second component appears as quasielastic scattering in the neutron spectrum, indicating a dynamic origin. From analysis of the inelastic data, we conclude that the quasielastic component and the acoustic phonon are mutually coupled. The susceptibility associated with the quasielastic component grows as the temperature approaches T _C .     

Coupled-channels analysis of K<Superscript>+</Superscript> scattering from <Superscript>6</Superscript>Li and <Superscript>12</Superscript>C using the Watanabe superposition model

Coupled-channels calculations for the elastic and inelastic scattering of K⁺ at 715 MeV/c by ⁶Li and ¹²C at 635, 715 and 800 kaon Lab momenta have been analysed. The optical potentials of ¹²C and ⁶Li are calculated in terms of the alpha-particle and deuteron optical potentials. Good fits to the experimental data and phenomenological calculations are obtained for ⁶Li and ¹²C nuclei.     

Influence of deformation on the structural transformation of the Pd<Subscript>40</Subscript>Ni<Subscript>40</Subscript>P<Subscript>20</Subscript> amorphous phase

The influence of plastic deformation on the structure of the Pd₄₀Ni₄₀P₂₀ amorphous alloy has been investigated using X-ray diffraction and measurements of the velocity of sound. It has been revealed that the rolling of the sample leads to a change in the structure of the amorphous phase (distortion of the first coordination sphere) and that the structural transformations are more pronounced in the near-surface region of the sample. The rolling also results in a decrease in the transverse velocity of sound. The observed effects decrease with time. It has been demonstrated that the revealed effects are associated with the inelastic deformation of the amorphous alloy.     

Phonon linewidths in YNi<Subscript>2</Subscript>B<Subscript>2</Subscript>C

Phonons in a metal interact with conduction electrons which give rise to a finite linewidth. In the normal state, this leads to a Lorentzian shape of the phonon line. Density functional theory is able to predict the phonon linewidths as a function of wave vector for each branch of the phonon dispersion. An experimental verification of such predictions is feasible only for compounds with very strong electron-phonon coupling. YN₂B₂C was chosen as a test example because it is a conventional superconductor with a fairly high T _c (15.2 K). Inelastic neutron scattering experiments did largely confirm the theoretical predictions. Moreover, they revealed a strong temperature dependence of the linewidths of some phonons with particularly strong electron-phonon coupling which can as yet only qualitatively be accounted for by theory. For such phonons, marked changes of the phonon frequencies and linewidths were observed from room temperature down to 15 K. Further changes were observed on entering into the superconducting state. These changes can, however, not be described simply by a change of the phonon linewidth.      

Magnetic excitations in antiferromagnetic Bi<Subscript>2</Subscript>CuO<Subscript>4</Subscript>

Magnetic excitations in the antiferromagnetic Bi₂CuO₄ (T _N =42K) are investigated on the basis of anisotropic exchange interaction between spins of Cu²⁺ ions. We calculate the dispersion curves and evaluate the intensity of the inelastic neutron scattering by spin wave excitations. Spin contraction at OK and the effect of spin wave interaction are studied.     

Phonon dispersion for the bcc metals Mo and Cr

In this paper the phonon dispersion for the bcc metals Mo and Cr is calculated based on the pair potentials obtained from cohesive energies and the Slater-Kirkwood- type three body interaction. In the calculation of the pair potentials the Möbius transform in the number theory is used and the cohesive energy is evaluated by the LMTO method. The results show a good agreement with inelastic neutron scattering data and indicate that the three-body interaction is necessary to account for the phonon dispersion.     

Vibrational modes of acid hydrogen in CsH<Subscript>5</Subscript>(PO<Subscript>4</Subscript>)<Subscript>2</Subscript> and NaH<Subscript>5</Subscript>P<Subscript>2</Subscript>O<Subscript>6</Subscript>: inelastic neutron scattering

The vibrational modes of hydrogen bonds in CsH₅(PO₄)₂ and NaH₅P₂O₆ compounds are analyzed via inelastic incoherent neutron scattering in a wide range of temperatures and Raman light scattering at room temperature. The energy ranges have been determined for the γ, jg, and ? bands of the vibrational modes of acid hydrogens of these compounds. The dependences of the energy on the length of hydrogen bonds in CsH₅(PO₄)₂ have been revealed.